Gaussian 09 GINC-KIMIK2079 CBGUSER 000294853 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:11,9,7,12,13,3,8,10,5,2,4,6,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NC3CC3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s4;s3;s4;s5;s6;s7;s8;s10s12;s3;s3;s1;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28777.inp" -scrdir="/scratch/" chk=000294853.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 5 6 16 3 4 5 7 14 15 6 8 9 10 11 17 18 12 19 20 21 22 13 23 24 25 26 13 27 28 1.4197 1.4057 0.9995 1.4858 1.4465 1.3891 1.5389 1.1087 1.1101 1.4365 1.4054 1.4785 1.4077 1.526 1.1082 1.1072 1.3864 1.0874 1.1003 1.1019 1.0994 1.3854 1.0838 1.0955 1.096 1.0959 1.4176 1.0876 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 6 3 3 4 2 2 2 7 7 14 2 2 6 1 1 2 1 1 4 3 3 3 11 11 17 4 4 12 5 5 5 20 20 21 6 6 13 7 7 7 24 24 25 8 8 13 10 10 12 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 16 16 4 5 5 7 14 15 14 15 15 6 8 8 2 9 9 4 10 10 11 17 18 17 18 18 12 19 19 20 21 22 21 22 22 13 23 23 24 25 26 25 26 26 13 27 27 12 28 28 108.4041 125.657 125.9388 125.2593 127.2655 107.4739 111.1715 110.5584 109.8122 109.9995 109.8142 105.3238 107.3156 133.7319 118.9525 109.28 120.2414 130.478 107.5254 130.3655 122.1091 111.8011 109.3929 109.6189 110.1015 110.1329 105.6043 118.8431 119.8083 121.3485 111.734 110.9937 112.2378 107.0108 107.8236 106.7577 117.125 121.0891 121.7859 111.7282 111.6133 111.1121 107.3815 107.4329 107.34 121.3936 120.0043 118.602 121.5766 119.7976 118.6259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 16 16 5 5 16 16 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 14 14 14 15 15 15 2 2 8 8 2 2 6 6 1 1 1 2 2 2 1 1 4 4 3 3 3 17 17 17 18 18 18 4 4 19 19 6 6 23 23 8 8 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 5 5 5 5 6 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 9 2 9 4 10 4 10 7 14 15 7 14 15 6 8 6 8 1 9 1 9 11 17 18 11 17 18 11 17 18 1 10 1 10 12 19 12 19 20 21 22 20 21 22 13 23 13 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 28 12 28 10 28 10 28 -0.2343 -179.9965 179.6713 -0.091 0.0425 -179.8819 -179.8627 0.2129 87.5611 -149.9613 -34.1682 -91.9786 30.499 146.2921 -179.9132 0.0263 -0.2972 179.6423 179.9334 -0.3367 0.3274 -179.9426 -179.708 -57.4842 57.8708 57.492 179.7158 -64.9292 -57.9798 64.244 179.5989 0.1549 -179.9131 -179.7952 0.1368 179.9594 -0.1386 -0.1065 179.7954 68.9439 -171.6956 -52.3197 -110.761 8.5995 127.9753 179.8434 -0.1416 -0.0714 179.9435 -60.1529 60.0983 179.875 178.0301 -61.7187 58.0581 61.9741 -177.7748 -57.998 0.0186 179.9986 -179.8817 0.0982 -0.0205 179.9997 179.9645 -0.0153 0.0478 -179.9721 -179.9324 0.0476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 160 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29721 LenC2= 5552 LenP2D= 19085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.05D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00171 0.00264 0.00353 0.01344 0.01478 0.01517 0.01721 0.01768 0.01984 0.02043 0.02075 0.02134 0.02145 0.02180 0.02988 0.03513 0.03648 0.04024 0.04799 0.05496 0.05517 0.05614 0.07216 0.07432 0.08345 0.09627 0.12183 0.12988 0.13983 0.15891 0.15997 0.15999 0.16000 0.16000 0.16006 0.16018 0.16038 0.16074 0.16502 0.21807 0.22006 0.22194 0.22935 0.24461 0.24545 0.24759 0.24926 0.25175 0.28621 0.30687 0.32606 0.32749 0.32807 0.32953 0.33442 0.33673 0.33773 0.34051 0.34153 0.34198 0.34437 0.34952 0.35009 0.35099 0.35197 0.35471 0.36464 0.36872 0.41108 0.41806 0.42079 0.42686 0.43375 0.46234 0.46891 0.48181 0.49153 RFO step: Lambda=-6.47250276D-09. 1 2 0.00038752 0.00000017 0.00000019 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.66825 2.64310 1.92311 2.85325 2.74998 2.64613 2.93995 2.09444 2.09673 2.72138 2.68339 2.83940 2.66728 2.91650 2.09267 2.09362 2.66361 2.07172 2.09303 2.08257 2.09353 2.66670 2.07146 2.09170 2.09144 2.08903 2.69514 2.07097 2.07096 1.91574 2.17613 2.19127 2.19373 2.22400 1.86518 1.98323 1.92862 1.91184 1.89457 1.89107 1.84934 1.87932 2.33013 2.07371 1.89996 2.10186 2.28135 1.86458 2.28123 2.13736 1.96313 1.90380 1.90045 1.91962 1.92030 1.85315 2.07827 2.10421 2.10069 1.95337 1.92511 1.95431 1.87740 1.87563 1.87436 2.05034 2.12414 2.10870 1.93928 1.93782 1.94483 1.87695 1.88138 1.88073 2.11309 2.09064 2.07946 2.11360 2.08518 2.08441 0.00075 3.13785 3.13250 -0.01358 -0.00126 3.13518 -3.13291 0.00353 1.37015 -2.77850 -0.74742 -1.74293 0.39161 2.42269 -3.11879 0.03051 -0.00085 -3.13474 3.11748 -0.01900 0.00008 -3.13640 -3.09810 -0.96337 1.05185 1.03184 -3.11662 -1.10140 -0.96896 1.16577 -3.10221 0.00129 -3.13567 3.13651 -0.00046 3.13341 -0.00545 0.00020 -3.13866 0.97925 3.06875 -1.12817 -2.16795 -0.07845 2.00782 -3.13635 0.00461 -0.00060 3.14035 -1.03376 1.05437 -3.13220 3.12366 -1.07139 1.02522 1.08821 -3.10684 -1.01022 0.00111 -3.14047 3.13998 -0.00160 0.00193 -3.14088 -3.13903 0.00134 -0.00224 3.14057 3.13934 -0.00103 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00004 -0.00004 -0.00004 0.00003 0.00001 -0.00003 0.00007 0.00005 -0.00003 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00000 0.00006 -0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00004 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00006 0.00000 -0.00005 0.00005 -0.00007 0.00006 -0.00018 -0.00006 0.00011 0.00003 0.00023 0.00015 0.00023 0.00022 0.00023 0.00042 0.00042 0.00042 0.00024 0.00021 0.00007 0.00005 -0.00017 -0.00031 -0.00001 -0.00015 -0.00003 -0.00005 -0.00007 -0.00008 -0.00010 -0.00012 0.00000 -0.00001 -0.00003 -0.00011 -0.00004 -0.00009 -0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00018 -0.00022 -0.00021 -0.00003 -0.00006 -0.00006 0.00011 0.00008 0.00003 -0.00001 0.00054 0.00053 0.00055 0.00057 0.00056 0.00058 0.00058 0.00057 0.00059 0.00000 0.00000 0.00005 0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00005 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00005 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 0.00003 -0.00024 -0.00031 -0.00018 -0.00004 0.00016 0.00030 -0.00008 -0.00012 -0.00013 0.00004 0.00000 0.00000 -0.00003 0.00002 -0.00013 -0.00008 -0.00008 0.00000 0.00002 0.00010 0.00004 0.00005 0.00002 0.00007 0.00008 0.00005 0.00006 0.00006 0.00004 0.00019 0.00006 0.00015 0.00003 -0.00006 -0.00005 -0.00001 0.00000 -0.00017 -0.00016 -0.00017 -0.00025 -0.00025 -0.00025 -0.00018 -0.00011 -0.00002 0.00005 0.00034 0.00034 0.00036 0.00032 0.00032 0.00035 0.00035 0.00035 0.00037 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00004 -0.00006 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00001 0.00000 0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00000 -0.00004 0.00006 -0.00002 -0.00007 0.00007 -0.00001 -0.00004 0.00006 0.00004 -0.00005 0.00003 -0.00005 -0.00002 0.00002 -0.00001 0.00005 0.00001 -0.00006 0.00002 -0.00002 -0.00001 0.00007 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00006 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00005 0.00006 0.00005 -0.00001 -0.00003 -0.00002 -0.00001 -0.00005 0.00006 0.00001 -0.00005 0.00004 0.00003 0.00009 -0.00042 -0.00037 -0.00007 0.00000 0.00039 0.00045 0.00014 0.00010 0.00010 0.00047 0.00042 0.00042 0.00021 0.00023 -0.00006 -0.00003 -0.00026 -0.00032 0.00002 -0.00004 0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00006 0.00006 0.00005 0.00001 0.00008 0.00002 0.00006 0.00000 -0.00002 -0.00006 0.00000 -0.00003 -0.00035 -0.00038 -0.00038 -0.00028 -0.00032 -0.00031 -0.00007 -0.00003 0.00000 0.00004 0.00088 0.00087 0.00092 0.00089 0.00089 0.00093 0.00092 0.00092 0.00096 -0.00001 0.00000 0.00003 0.00004 -0.00001 0.00000 -0.00005 -0.00003 0.00002 0.00000 0.00001 -0.00001 2.66825 2.64312 1.92310 2.85325 2.75000 2.64612 2.94001 2.09443 2.09673 2.72143 2.68336 2.83937 2.66725 2.91650 2.09267 2.09361 2.66364 2.07172 2.09304 2.08257 2.09353 2.66674 2.07145 2.09169 2.09142 2.08904 2.69509 2.07097 2.07096 1.91570 2.17619 2.19125 2.19367 2.22407 1.86516 1.98319 1.92868 1.91189 1.89453 1.89110 1.84929 1.87931 2.33015 2.07370 1.90001 2.10187 2.28130 1.86460 2.28122 2.13736 1.96321 1.90376 1.90044 1.91959 1.92032 1.85314 2.07829 2.10425 2.10064 1.95337 1.92509 1.95437 1.87739 1.87562 1.87434 2.05035 2.12417 2.10867 1.93923 1.93787 1.94487 1.87694 1.88135 1.88071 2.11308 2.09059 2.07951 2.11360 2.08513 2.08445 0.00078 3.13793 3.13208 -0.01395 -0.00133 3.13517 -3.13252 0.00398 1.37029 -2.77840 -0.74732 -1.74247 0.39203 2.42311 -3.11858 0.03074 -0.00091 -3.13477 3.11722 -0.01932 0.00010 -3.13644 -3.09809 -0.96337 1.05180 1.03183 -3.11663 -1.10147 -0.96890 1.16582 -3.10220 0.00137 -3.13565 3.13656 -0.00046 3.13339 -0.00551 0.00020 -3.13870 0.97890 3.06836 -1.12855 -2.16823 -0.07877 2.00751 -3.13642 0.00457 -0.00060 3.14039 -1.03288 1.05525 -3.13128 3.12455 -1.07051 1.02615 1.08914 -3.10592 -1.00926 0.00110 -3.14047 3.14001 -0.00156 0.00192 -3.14088 -3.13908 0.00131 -0.00222 3.14057 3.13935 -0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.002082 0.000388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.150201e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 5 6 16 3 4 5 7 14 15 6 8 9 10 11 17 18 12 19 20 21 22 13 23 24 25 26 13 27 28 1.412 1.3987 1.0177 1.5099 1.4552 1.4003 1.5558 1.1083 1.1095 1.4401 1.42 1.5025 1.4115 1.5433 1.1074 1.1079 1.4095 1.0963 1.1076 1.1021 1.1079 1.4112 1.0962 1.1069 1.1067 1.1055 1.4262 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 6 3 3 4 2 2 2 7 7 14 2 2 6 1 1 2 1 1 4 3 3 3 11 11 17 4 4 12 5 5 5 20 20 21 6 6 13 7 7 7 24 24 25 8 8 13 10 10 12 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 16 16 4 5 5 7 14 15 14 15 15 6 8 8 2 9 9 4 10 10 11 17 18 17 18 18 12 19 19 20 21 22 21 22 22 13 23 23 24 25 26 25 26 26 13 27 27 12 28 28 109.7638 124.6829 125.5506 125.6916 127.4259 106.8668 113.6309 110.5017 109.5406 108.5511 108.3504 105.9595 107.6773 133.5067 118.8146 108.8595 120.4279 130.712 106.8325 130.705 122.4618 112.4792 109.0794 108.8878 109.9858 110.0253 106.1778 119.0763 120.5626 120.3609 111.9201 110.3008 111.9735 107.5672 107.4658 107.3929 117.4761 121.7042 120.8196 111.1124 111.0287 111.4303 107.5412 107.7954 107.758 121.0709 119.7851 119.144 121.1002 119.4721 119.4277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 6 16 16 5 5 16 16 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 14 14 14 15 15 15 2 2 8 8 2 2 6 6 1 1 1 2 2 2 1 1 4 4 3 3 3 17 17 17 18 18 18 4 4 19 19 6 6 23 23 8 8 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 5 5 5 5 6 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 9 2 9 4 10 4 10 7 14 15 7 14 15 6 8 6 8 1 9 1 9 11 17 18 11 17 18 11 17 18 1 10 1 10 12 19 12 19 20 21 22 20 21 22 13 23 13 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 28 12 28 10 28 10 0.0428 179.7855 179.479 -0.7783 -0.0724 179.6325 -179.5025 0.2023 78.5038 -159.1961 -42.8239 -99.8626 22.4374 138.8097 -178.6933 1.7482 -0.0488 -179.6073 178.6185 -1.0888 0.0048 -179.7025 -177.5079 -55.1969 60.2663 59.1201 -178.5689 -63.1057 -55.5176 66.7934 -177.7434 0.0741 -179.6607 179.7086 -0.0262 179.5314 -0.3122 0.0115 -179.8321 56.1068 175.8262 -64.6393 -124.2145 -4.4951 115.0394 -179.6997 0.2639 -0.0345 179.929 -59.2302 60.4111 -179.4616 178.9723 -61.3864 58.7409 62.3501 -178.0086 -57.8814 0.0638 -179.9357 179.9078 -0.0917 0.1104 -179.9594 -179.8535 0.0767 -0.1284 179.9414 179.8711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:11,9,7,12,13,3,8,10,5,2,4,6,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NC3CC3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s4;s3;s4;s5;s6;s7;s8;s10s12;s3;s3;s1;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290695 0.000000 3.737198 1.485773 0.000000 2.292546 1.446524 2.604099 0.000000 1.419666 1.389085 2.576133 2.286633 0.000000 1.405738 2.322253 3.760682 1.436492 2.291656 0.000000 4.525943 2.495482 1.538934 3.403707 3.420657 4.529222 0.000000 3.613613 2.622619 3.281701 1.405371 3.676385 2.448085 3.886899 0.000000 2.513106 2.604219 3.249036 3.744104 1.478502 3.690571 3.928601 5.111086 0.000000 2.553582 3.668978 5.041633 2.488900 3.674663 1.407658 5.734285 2.865272 5.016062 0.000000 5.982401 3.851558 2.537954 4.766749 4.784560 5.985651 1.525973 5.040219 5.068529 7.174623 0.000000 4.154137 3.815262 4.648694 2.403530 4.622516 2.769889 5.198594 1.386380 6.100021 2.446602 6.368295 0.000000 3.742972 4.219082 5.370633 2.802896 4.620197 2.383087 5.983825 2.445271 6.059239 1.385394 7.310248 1.417640 0.000000 4.106998 2.143299 1.108722 3.455538 2.774879 4.424141 2.182818 4.266027 2.963732 5.771643 2.771421 5.609332 6.238923 0.000000 4.373443 2.134913 1.110084 2.778262 3.397146 4.108016 2.181458 3.019997 4.210343 5.234472 2.772911 4.384737 5.315758 1.764107 0.000000 0.999472 3.250308 4.655716 3.260123 2.160708 2.150415 5.399915 4.527427 2.786044 2.915949 6.850532 4.902617 4.252945 4.913119 5.335375 0.000000 4.600842 2.725083 2.174645 3.161545 3.772416 4.318917 1.108228 3.351800 4.562513 5.342698 2.172370 4.551274 5.410062 3.095598 2.539224 5.503074 0.000000 4.345522 2.731205 2.176766 3.769241 3.221644 4.618040 1.107165 4.506250 3.444431 5.867058 2.171972 5.738970 6.317051 2.548684 3.096252 5.091509 1.764678 0.000000 4.455106 2.947650 3.085628 2.162630 4.222886 3.437854 3.559107 1.087435 5.550369 3.952704 4.451509 2.161758 3.437103 4.096422 2.548287 5.418471 2.993933 4.387936 0.000000 2.900542 3.270778 3.909041 4.314209 2.145118 4.129234 4.821833 5.673175 1.100332 5.372904 5.863040 6.598734 6.471508 3.445075 4.729405 2.975628 5.500385 4.445308 6.145547 0.000000 3.429082 2.779538 2.880160 4.142827 2.137150 4.422943 3.400882 5.399623 1.101873 5.808349 4.304484 6.545190 6.714525 2.352519 3.888741 3.839338 4.236279 2.890821 5.633552 1.770381 0.000000 2.797143 3.360776 4.076006 4.350749 2.150611 4.078291 4.452030 5.726457 1.099449 5.293566 5.625389 6.612575 6.430075 3.888653 5.103794 2.792441 4.994533 3.740196 6.238483 1.777667 1.766776 0.000000 2.881281 4.494940 5.933536 3.472454 4.212286 2.175229 6.622024 3.949044 5.387647 1.083781 8.098015 3.437300 2.162333 6.577725 6.210415 2.866427 6.272793 6.633294 5.036478 5.642694 6.300335 5.517559 0.000000 6.253211 4.186021 2.809873 5.313279 4.929134 6.455782 2.183257 5.759679 4.923040 7.736098 1.095548 7.128016 7.999214 2.590183 3.136963 7.060115 3.095677 2.543703 5.231039 5.603318 4.001716 5.514501 8.612058 0.000000 6.432051 4.181055 2.807903 4.899394 5.304705 6.243737 2.182163 4.907575 5.760694 7.344556 1.095987 6.209830 7.302174 3.130668 2.588774 7.361270 2.540688 3.094378 4.130242 6.472455 5.060047 6.431018 8.335754 1.766010 0.000000 6.665917 4.663929 3.495638 5.492880 5.526115 6.660500 2.175819 5.702832 5.763458 7.794664 1.095866 6.957722 7.897177 3.782692 3.781880 7.499724 2.509920 2.509491 5.109709 6.641434 4.993768 6.161567 8.699215 1.766495 1.765796 0.000000 5.241122 4.745933 5.387513 3.394694 5.658381 3.856955 5.839836 2.147746 7.130178 3.413819 6.859218 1.087562 2.160708 6.376543 4.964740 5.984762 5.099123 6.480591 2.495997 7.635462 7.512001 7.661450 4.315020 7.686172 6.561481 7.393470 0.000000 4.674012 5.307098 6.448982 3.891129 5.656244 3.380282 7.025342 3.414648 7.070699 2.145761 8.332023 2.162053 1.088888 7.322425 6.350626 5.050536 6.392136 7.355867 4.315911 7.445117 7.768099 7.388176 2.497494 9.053328 8.287252 8.882416 2.459955 0.000000 1.2144072 0.5801954 0.4098539 -9.88693 -9.88691 -9.88596 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15911 0.83115 0.82284 0.73926 0.97751 0.99136 1.15763 0.15696 0.16524 0.46434 1.17425 0.81389 0.74166 0.39280 0.90240 0.89392 0.83897 -0.14776 -0.07353 0.21567 1.17422 0.81415 0.71980 0.67763 0.89213 0.91323 0.88560 0.13410 0.20876 0.13111 1.17428 0.81381 0.75070 0.44425 0.90307 0.92143 0.81314 -0.09932 -0.07862 0.21611 1.17435 0.81401 0.75370 0.34828 0.79911 0.93417 0.83692 -0.06399 0.00901 0.22109 1.17432 0.81393 0.75940 0.29984 0.93650 0.82716 0.83147 -0.08367 0.03593 0.19531 1.17431 0.81424 0.72704 0.59942 0.87879 0.90305 0.87361 0.09738 0.16377 0.12733 1.17432 0.81400 0.74947 0.53692 0.93140 0.92714 0.78114 0.12139 0.14111 0.24999 1.17413 0.81432 0.72209 0.70448 0.91692 0.91273 0.93056 0.21277 0.21615 0.21532 1.17430 0.81413 0.74642 0.51336 0.91034 0.93678 0.80439 0.09546 0.11763 0.25751 1.17422 0.81435 0.72682 0.67204 0.89069 0.90993 0.91977 0.16524 0.20675 0.22483 1.17436 0.81413 0.75132 0.51208 0.91419 0.92854 0.78531 -0.00109 0.13824 0.24686 1.17437 0.81416 0.75313 0.51508 0.93244 0.90972 0.78112 0.13266 -0.03635 0.24493 0.51390 0.28667 0.51267 0.27644 0.50329 0.20501 0.51388 0.26810 0.51483 0.27983 0.52059 0.24375 0.51040 0.24799 0.50949 0.24281 0.51098 0.25429 0.52093 0.24710 0.51544 0.27302 0.51502 0.27073 0.51542 0.26034 0.52057 0.25842 0.51982 0.25869 -0.8571 -2.3706 -0.2954 2.5381 -74.0665 -66.0383 -82.7400 -1.2303 -1.8669 2.0960 0.2151 8.2433 -8.4584 -1.2303 -1.8669 2.0960 49.8117 -27.3047 0.1798 21.1801 -9.7054 -4.7297 2.4477 -3.3687 -1.0927 3.2023 -2412.7491 -1056.4719 -181.0915 49.6009 -29.0922 16.3509 28.3666 1.2281 6.6053 -579.2247 -462.9103 -225.9078 4.1974 -6.6959 0.0525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:11,9,7,12,13,3,8,10,5,2,4,6,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NC3CC3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s4;s3;s4;s5;s6;s7;s8;s10s12;s3;s3;s1;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287500 0.000000 3.758079 1.509877 0.000000 2.279619 1.455227 2.638413 0.000000 1.411976 1.400272 2.609652 2.293669 0.000000 1.398666 2.337578 3.800327 1.440093 2.299028 0.000000 4.624952 2.565787 1.555756 3.413532 3.566253 4.583303 0.000000 3.615224 2.641828 3.319691 1.419991 3.698244 2.462001 3.830846 0.000000 2.529875 2.638762 3.298545 3.776637 1.502546 3.717879 4.145113 5.159192 0.000000 2.554106 3.689229 5.086896 2.499615 3.684466 1.411462 5.769326 2.882572 5.042408 0.000000 6.090258 3.931554 2.576506 4.797373 4.933599 6.053320 1.543346 5.006333 5.292906 7.223599 0.000000 4.175389 3.858005 4.710832 2.438952 4.663652 2.799234 5.165364 1.409521 6.165635 2.470746 6.348693 0.000000 3.767683 4.262123 5.435378 2.835730 4.658403 2.412783 5.990468 2.468969 6.117885 1.411154 7.329410 1.426208 0.000000 4.120331 2.163405 1.108331 3.509255 2.781637 4.474171 2.178518 4.341797 2.954509 5.834525 2.800353 5.711125 6.335285 0.000000 4.380300 2.152090 1.109544 2.851371 3.397602 4.165946 2.176778 3.131856 4.203429 5.312366 2.769131 4.516406 5.432331 1.770802 0.000000 1.017667 3.262752 4.690264 3.265491 2.159777 2.155708 5.530146 4.546257 2.790044 2.920912 6.990431 4.936400 4.285326 4.931183 5.350192 0.000000 4.689634 2.778762 2.184722 3.138153 3.908002 4.350630 1.107393 3.231585 4.772829 5.349075 2.185527 4.455401 5.369857 3.090712 2.544658 5.628488 0.000000 4.490279 2.814681 2.182598 3.779174 3.420738 4.688590 1.107895 4.440252 3.746138 5.911482 2.186409 5.693828 6.320674 2.519081 3.088432 5.275784 1.771275 0.000000 4.470807 2.981366 3.132870 2.191212 4.262292 3.464474 3.471087 1.096307 5.617926 3.978819 4.383265 2.179618 3.462177 4.188563 2.689019 5.451678 2.821084 4.288908 0.000000 2.840014 3.378479 4.101332 4.375754 2.174150 4.114571 5.135268 5.762867 1.107586 5.331652 6.221997 6.671875 6.492489 3.659872 4.859565 2.831673 5.766040 4.819743 6.286913 0.000000 3.438134 2.799581 2.911460 4.167605 2.149691 4.445374 3.712369 5.440402 1.102050 5.832984 4.612681 6.606155 6.770129 2.257030 3.817905 3.844327 4.543131 3.351360 5.693740 1.782719 0.000000 2.897357 3.334123 4.002377 4.358292 2.175014 4.144299 4.512476 5.737416 1.107850 5.378325 5.686265 6.668915 6.519227 3.726582 5.012639 2.938098 5.087300 3.861190 6.240263 1.786236 1.780944 0.000000 2.902513 4.530296 5.993592 3.497537 4.235214 2.195456 6.690475 3.978729 5.421294 1.096169 8.179116 3.466682 2.185858 6.650292 6.293757 2.882803 6.317575 6.719147 5.074955 5.570135 6.334817 5.642054 0.000000 6.356586 4.259740 2.837208 5.355051 5.064625 6.529621 2.199489 5.756614 5.125696 7.798039 1.106879 7.142894 8.044337 2.607917 3.115310 7.191759 3.111759 2.557568 5.206056 5.978961 4.270090 5.536175 8.703357 0.000000 6.501770 4.239375 2.845177 4.922019 5.411187 6.290593 2.198327 4.879087 5.926954 7.377739 1.106742 6.193176 7.314834 3.176061 2.582972 7.457857 2.549151 3.111550 4.074343 6.775722 5.269289 6.459258 8.394848 1.785633 0.000000 6.804081 4.758991 3.542053 5.520038 5.711403 6.735833 2.202431 5.640753 6.046430 7.841255 1.105469 6.901428 7.893229 3.812290 3.793270 7.678895 2.537645 2.533110 5.000229 7.039508 5.399233 6.280774 8.784930 1.787502 1.786966 0.000000 5.270210 4.791272 5.448397 3.434574 5.705065 3.894935 5.778609 2.173116 7.201945 3.452416 6.804843 1.095911 2.181162 6.483542 5.104741 6.027919 4.967225 6.402155 2.508041 7.724888 7.578074 7.715800 4.358011 7.674558 6.515663 7.287018 0.000000 4.699893 5.356402 6.522776 3.931448 5.695993 3.411168 7.035477 3.452655 7.128456 2.171201 8.353644 2.184251 1.095907 7.428762 6.481453 5.079708 6.355967 7.359136 4.355029 7.450597 7.825679 7.486390 2.511980 9.102482 8.305356 8.875909 2.498372 0.000000 1.1514582 0.5796360 0.4013783 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29721 LenC2= 5540 LenP2D= 18994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.63D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -520.037327957635 -520.111760819074 -0.074432861440 -520.271286259002 -0.159525439928 -519.896394920647 0.374891338355 -520.284992276700 -0.388597356052 -520.326700704057 -0.041708427357 -520.326884305565 -0.000183601508 -520.326903646651 -0.000019341086 -520.326908376281 -0.000004729630 -520.326923863965 -0.000015487684 -520.326924009707 -0.000000145743 -520.326924013282 -0.000000003575 -520.326924121684 -0.000000108402 -520.326924126916 -0.000000005232 -520.326924127186 -0.000000000269 -520.326924127228 -0.000000000043 -520.326924127222 0.000000000006 -520.326924127 17 5.180049561647e+02 -2.719186134801e+03 9.253565399440e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.37207939e-01 -9.32681563e-01 -1.16201142e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008697428 0.026627047 0.004823006 0.008824418 -0.001399886 0.004098128 -0.004575048 0.000536390 0.004638589 -0.000911606 -0.013319464 -0.001966695 0.012808011 -0.001228238 -0.003115883 -0.001680399 -0.007296168 -0.000994167 -0.001013509 0.002718696 -0.002996564 -0.011885192 0.002379786 0.002346661 -0.011026401 -0.004964600 0.001776111 -0.009739147 -0.014044094 -0.000308804 -0.003474045 0.003066337 -0.003987160 0.012288678 0.006705181 -0.001008249 0.010353456 0.013907619 0.000213938 -0.001648254 0.000576797 -0.001525763 -0.000771985 0.000339046 -0.001734478 0.005477165 -0.015145405 -0.003188302 0.000305488 -0.000249814 0.000836147 0.000042384 -0.001202170 0.000624276 -0.002624205 0.005545534 0.001317107 0.000226492 -0.004424271 0.003219434 -0.000108289 0.000804475 0.000401105 0.000527368 -0.003304184 -0.003883842 0.006084536 -0.005630662 -0.001776349 -0.004256405 -0.004716568 0.003557639 0.002033822 0.005126292 0.004235230 -0.003451663 0.002591717 -0.005286171 0.001995316 0.005421148 0.000430401 0.004896443 0.000579460 -0.000745345 0.026627047 0.006137456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -520.331263778555 -520.331289266197 -0.000025487642 -520.331289218709 0.000000047488 -520.331289293663 -0.000000074954 -520.331289299562 -0.000000005900 -520.331289300315 -0.000000000753 -520.331289300356 -0.000000000040 -520.331289300381 -0.000000000025 -520.331289300 8 5.175349157127e+02 -2.705212383838e+03 9.186420787298e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.030529 -9.932064 -9.926740 -9.902401 -9.896323 -9.890950 -9.890860 -9.890379 -9.890101 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15912 0.83114 0.82293 0.74182 0.97939 0.98705 1.15742 0.15065 0.17038 0.46217 1.17428 0.81393 0.74001 0.41856 0.89352 0.88618 0.83702 -0.14626 -0.08229 0.22444 1.17426 0.81416 0.71958 0.68321 0.88312 0.90785 0.88329 0.13515 0.19022 0.13749 1.17431 0.81383 0.74917 0.46660 0.89818 0.91727 0.81027 -0.10345 -0.08142 0.21748 1.17438 0.81403 0.75331 0.36810 0.79568 0.93082 0.83107 -0.05382 0.00635 0.22487 1.17432 0.81395 0.75974 0.29744 0.93707 0.82756 0.83185 -0.09142 0.03268 0.19664 1.17433 0.81425 0.72610 0.60966 0.87619 0.89617 0.87145 0.10570 0.15749 0.13278 1.17437 0.81403 0.74855 0.55732 0.92104 0.92026 0.77453 0.11914 0.13389 0.25511 1.17416 0.81433 0.72127 0.71210 0.91300 0.90209 0.92645 0.21382 0.20912 0.21560 1.17433 0.81416 0.74482 0.53088 0.90419 0.92655 0.80085 0.09280 0.11318 0.26223 1.17426 0.81437 0.72544 0.68215 0.88335 0.90259 0.91361 0.16701 0.20371 0.22415 1.17440 0.81416 0.75106 0.52509 0.90444 0.92406 0.77970 -0.00001 0.13459 0.25279 1.17441 0.81419 0.75292 0.52819 0.92672 0.90031 0.77539 0.12771 -0.02856 0.25116 0.51451 0.29245 0.51240 0.28359 0.49513 0.20784 0.51439 0.26910 0.51412 0.28065 0.51657 0.25336 0.50779 0.25995 0.50934 0.24621 0.50752 0.25464 0.51547 0.25990 0.51107 0.28132 0.51079 0.27957 0.51130 0.26742 0.51665 0.26657 0.51645 0.26566 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.462076 0.240591 -0.528332 0.137771 0.155206 0.220176 -0.364115 -0.418235 -0.801940 -0.363970 -0.690640 -0.260293 -0.222435 0.193031 0.204019 0.297036 0.216514 0.205234 0.230070 0.232264 0.244451 0.237837 0.224631 0.207614 0.209639 0.221276 0.216787 0.217888 0.00000 -3.05121023e-01 -9.64584714e-01 -9.74232956e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7755 -2.4517 -0.2476 2.5834 -73.8730 -65.5513 -83.2892 -1.4073 -1.7707 1.7119 0.3649 8.6865 -9.0514 -1.4073 -1.7707 1.7119 50.3813 -27.9460 0.1054 21.8554 -9.5765 -4.7564 2.3220 -2.6843 -0.2334 2.7157 -2413.2476 -1117.1570 -180.7543 61.8600 -27.1096 28.2725 37.6021 6.1368 24.4013 -589.7030 -465.6849 -239.0633 7.1925 -4.3347 3.6030 0 -520.3312893 8.764E-9 8.272E-6 0.2712747,6.458189,-6.7294637,-1.0462707,-1.3164671,1.2727566 C01 [X(C12H15N1)] -0.305121 -0.9645847 -0.0974233 @ 0.000006942 -0.000021079 -0.000024790 -0.000014351 -0.000019504 0.000012761 0.000013704 -0.000002124 0.000003378 0.000000000 0.000025371 -0.000000538 0.000005691 0.000008578 0.000000008 0.000001980 0.000000894 0.000007295 -0.000018362 -0.000008072 0.000001054 -0.000012030 -0.000007029 0.000001640 0.000012890 0.000010340 -0.000002573 -0.000002761 -0.000010190 -0.000004049 0.000009717 0.000000142 -0.000001640 0.000012940 0.000001000 -0.000006467 -0.000005680 0.000022234 0.000000416 0.000000443 0.000003476 0.000000367 -0.000004097 -0.000003957 0.000003483 0.000008976 0.000004859 0.000011615 -0.000003258 -0.000001838 0.000003324 0.000002220 0.000000094 -0.000001863 -0.000000211 0.000002793 -0.000002752 0.000004285 -0.000002399 0.000002180 0.000006621 -0.000004312 0.000001661 0.000002088 -0.000003426 0.000004733 0.000000237 0.000008944 -0.000001322 0.000002257 -0.000004738 0.000002621 -0.000008553 -0.000004820 -0.000006834 -0.000011695 -0.000005959 0.000000458 -0.000007345 0.000006017 -0.000001660 -0.000002650 0.000004704 -0.000002503 158.13509999999997 AuxInfo=1/0/N:11,9,7,12,13,3,8,10,5,2,4,6,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NC3CC3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s4;s3;s4;s5;s6;s7;s8;s10s12;s3;s3;s1;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000294853 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:11,9,7,12,13,3,8,10,5,2,4,6,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NC3CC3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s4;s3;s4;s5;s6;s7;s8;s10s12;s3;s3;s1;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29469.inp" -scrdir="/scratch/" chk=000294853-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000028 0.043611 0.012897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.025109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.7041307828 160 372 160 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:11,9,7,12,13,3,8,10,5,2,4,6,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NC3CC3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s4;s3;s4;s5;s6;s7;s8;s10s12;s3;s3;s1;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287500 0.000000 3.758079 1.509877 0.000000 2.279619 1.455226 2.638412 0.000000 1.411976 1.400272 2.609652 2.293669 0.000000 1.398665 2.337579 3.800327 1.440093 2.299029 0.000000 4.624952 2.565787 1.555755 3.413532 3.566253 4.583304 0.000000 3.615224 2.641828 3.319690 1.419991 3.698244 2.462002 3.830846 0.000000 2.529875 2.638762 3.298545 3.776637 1.502546 3.717879 4.145113 5.159191 0.000000 2.554105 3.689229 5.086895 2.499615 3.684465 1.411462 5.769326 2.882572 5.042408 0.000000 6.090258 3.931554 2.576505 4.797373 4.933599 6.053320 1.543345 5.006333 5.292905 7.223599 0.000000 4.175389 3.858004 4.710831 2.438952 4.663652 2.799234 5.165364 1.409521 6.165635 2.470746 6.348692 0.000000 3.767682 4.262123 5.435378 2.835730 4.658402 2.412783 5.990468 2.468969 6.117884 1.411154 7.329410 1.426208 0.000000 4.120332 2.163406 1.108332 3.509255 2.781637 4.474172 2.178518 4.341797 2.954508 5.834525 2.800353 5.711124 6.335284 0.000000 4.380299 2.152090 1.109543 2.851370 3.397601 4.165946 2.176777 3.131856 4.203428 5.312365 2.769131 4.516405 5.432330 1.770801 0.000000 1.017667 3.262752 4.690264 3.265491 2.159777 2.155707 5.530146 4.546257 2.790045 2.920912 6.990431 4.936400 4.285325 4.931183 5.350192 0.000000 4.689634 2.778762 2.184722 3.138153 3.908002 4.350631 1.107393 3.231586 4.772829 5.349075 2.185527 4.455401 5.369857 3.090712 2.544658 5.628489 0.000000 4.490279 2.814681 2.182598 3.779173 3.420738 4.688590 1.107896 4.440252 3.746138 5.911481 2.186410 5.693828 6.320673 2.519081 3.088432 5.275784 1.771275 0.000000 4.470806 2.981365 3.132869 2.191212 4.262292 3.464474 3.471086 1.096307 5.617926 3.978819 4.383265 2.179617 3.462177 4.188563 2.689018 5.451677 2.821084 4.288908 0.000000 2.840014 3.378479 4.101333 4.375754 2.174150 4.114572 5.135268 5.762867 1.107586 5.331652 6.221997 6.671874 6.492489 3.659872 4.859564 2.831673 5.766040 4.819743 6.286913 0.000000 3.438134 2.799581 2.911460 4.167605 2.149690 4.445374 3.712369 5.440402 1.102050 5.832983 4.612682 6.606155 6.770128 2.257031 3.817904 3.844327 4.543131 3.351360 5.693740 1.782718 0.000000 2.897358 3.334123 4.002377 4.358292 2.175014 4.144300 4.512476 5.737416 1.107851 5.378325 5.686265 6.668915 6.519226 3.726582 5.012639 2.938099 5.087300 3.861190 6.240263 1.786236 1.780943 0.000000 2.902513 4.530297 5.993593 3.497538 4.235215 2.195456 6.690476 3.978730 5.421295 1.096169 8.179116 3.466683 2.185858 6.650293 6.293757 2.882803 6.317576 6.719147 5.074955 5.570135 6.334817 5.642055 0.000000 6.356586 4.259740 2.837208 5.355050 5.064625 6.529621 2.199489 5.756614 5.125696 7.798038 1.106879 7.142893 8.044336 2.607917 3.115310 7.191760 3.111759 2.557568 5.206056 5.978961 4.270091 5.536175 8.703358 0.000000 6.501771 4.239375 2.845177 4.922018 5.411187 6.290594 2.198326 4.879087 5.926953 7.377739 1.106742 6.193176 7.314834 3.176061 2.582973 7.457857 2.549150 3.111550 4.074343 6.775723 5.269290 6.459258 8.394848 1.785633 0.000000 6.804081 4.758991 3.542053 5.520037 5.711402 6.735833 2.202431 5.640753 6.046429 7.841254 1.105469 6.901428 7.893229 3.812290 3.793270 7.678895 2.537645 2.533110 5.000229 7.039508 5.399233 6.280774 8.784931 1.787502 1.786966 0.000000 5.270209 4.791271 5.448396 3.434574 5.705065 3.894935 5.778608 2.173116 7.201944 3.452416 6.804842 1.095910 2.181162 6.483541 5.104741 6.027918 4.967225 6.402154 2.508041 7.724888 7.578073 7.715800 4.358012 7.674557 6.515663 7.287018 0.000000 4.699893 5.356402 6.522775 3.931449 5.695993 3.411168 7.035477 3.452655 7.128456 2.171202 8.353644 2.184251 1.095907 7.428762 6.481453 5.079708 6.355967 7.359136 4.355028 7.450597 7.825679 7.486390 2.511981 9.102482 8.305356 8.875909 2.498371 0.000000 C12H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:11,9,7,12,13,3,8,10,5,2,4,6,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NC3CC3C3C3CC3CC3CC3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1s4;s3;s4;s5;s6;s7;s8;s10s12;s3;s3;s1;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1514583 0.5796360 0.4013783 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29721 LenC2= 5540 LenP2D= 18994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.63D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -520.059132766017 -520.128437356859 -0.069304590842 -520.277438170971 -0.149000814112 -519.901599036505 0.375839134466 -520.288920685133 -0.387321648628 -520.331202339268 -0.042281654135 -520.331380094018 -0.000177754750 -520.331402476323 -0.000022382305 -520.331407328144 -0.000004851821 -520.331358419408 0.000048908737 -520.331358477524 -0.000000058116 -520.331358554531 -0.000000077006 -520.331358615261 -0.000000060730 -520.331358622347 -0.000000007087 -520.331358622770 -0.000000000423 -520.331358622777 -0.000000000007 -520.331358622793 -0.000000000016 -520.331358623 17 5.175345336348e+02 -2.705211826794e+03 9.186418037537e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048432. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.10D-15 1.15D-09 XBig12= 3.44D+02 1.26D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.10D-15 1.15D-09 XBig12= 9.03D+01 1.67D+00. 84 vectors produced by pass 2 Test12= 6.10D-15 1.15D-09 XBig12= 4.04D-01 8.27D-02. 84 vectors produced by pass 3 Test12= 6.10D-15 1.15D-09 XBig12= 1.41D-04 1.02D-03. 45 vectors produced by pass 4 Test12= 6.10D-15 1.15D-09 XBig12= 1.53D-08 2.21D-05. 4 vectors produced by pass 5 Test12= 6.10D-15 1.15D-09 XBig12= 8.41D-13 7.12D-08. 2 vectors produced by pass 6 Test12= 6.10D-15 1.15D-09 XBig12= 5.55D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 387 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.939 -15.867 158.483 8.007 6.040 77.456 297.255 -36.640 325.171 23.562 22.002 125.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1167.100S 2018-04-17T03:37:36.000+02:00 -14.03053 -9.93207 -9.92675 -9.90240 -9.89633 -9.89096 -9.89087 -9.89039 -9.89011 -9.88735 -9.88685 -9.88474 -9.87711 -0.88675 -0.75245 -0.72579 -0.68906 -0.67976 -0.65337 -0.62346 -0.60289 -0.54437 -0.52630 -0.51809 -0.48914 -0.47055 -0.43185 -0.40269 -0.40040 -0.38998 -0.38396 -0.37443 -0.36493 -0.35646 -0.35010 -0.34351 -0.34017 -0.31966 -0.30390 -0.29784 -0.29146 -0.28176 -0.27990 -0.27245 -0.23019 -0.18727 -0.16630 -0.03286 -0.00112 0.03545 0.05824 0.08097 0.09124 0.10844 0.11714 0.12305 0.13503 0.13773 0.14130 0.14546 0.14993 0.15364 0.16793 0.17353 0.17822 0.18246 0.18746 0.19344 0.19596 0.21602 0.22318 0.23043 0.24192 0.24862 0.25182 0.25662 0.26922 0.27291 0.28204 0.28962 0.30283 0.30726 0.31568 0.32723 0.33907 0.34338 0.34847 0.36693 0.36954 0.37816 0.37996 0.38864 0.40214 0.40606 0.41413 0.41937 0.43099 0.44013 0.44429 0.45829 0.46907 0.47704 0.49160 0.50193 0.55031 0.56392 0.58189 0.58673 0.60775 0.61363 0.61512 0.63144 0.64084 0.65695 0.71643 0.73128 0.81318 0.82755 0.83864 0.87187 0.88917 0.92578 0.94647 0.95538 0.95974 0.98491 1.02398 1.03265 1.04272 1.05160 1.06021 1.07843 1.10323 1.11955 1.12538 1.13732 1.15675 1.18939 1.20811 1.21397 1.24607 1.27405 1.30074 1.32226 1.43928 1.46410 1.49212 22.32864 22.50599 22.56083 22.57788 22.59196 22.63136 22.65771 22.67537 22.68517 22.69990 22.77070 22.81673 31.52045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.462108 0.240617 -0.528438 0.137742 0.155093 0.220130 -0.364034 -0.418154 -0.801915 -0.363976 -0.690591 -0.260282 -0.222455 0.193087 0.204049 0.297042 0.216508 0.205221 0.230088 0.232259 0.244455 0.237833 0.224644 0.207598 0.209623 0.221267 0.216793 0.217905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.165066 0.240617 -0.131302 0.137742 0.155093 0.220130 0.057695 -0.188066 -0.087367 -0.139333 -0.052104 -0.043489 -0.004551 0.00000 -2.40238115e-01 9.77844089e-01 1.38098819e-01 1.72938966e+02 -1.58667495e+01 1.58483108e+02 8.00739188e+00 6.04033422e+00 7.74555119e+01 -5.2266 -0.0002 0.0000 0.0006 10.5542 13.0851 43.5631 64.7370 81.6028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.4627 64.6143 81.5962 105.2545 129.4126 198.9526 217.7794 234.0434 265.1072 292.2725 313.7307 390.4586 431.7443 484.0202 489.4934 508.3403 576.2743 582.9127 648.6315 655.6949 729.0262 739.8376 747.3493 766.6938 828.0574 847.8764 864.6703 884.8997 920.7291 926.2050 965.9261 982.5874 1012.1854 1041.6377 1049.0726 1088.6619 1093.9808 1120.2973 1151.1707 1169.6011 1222.8147 1235.3185 1243.5001 1281.8519 1286.4436 1304.8004 1338.2381 1343.9018 1386.9691 1396.4468 1414.3519 1428.3259 1464.5551 1468.4629 1471.7383 1473.0161 1475.7521 1476.9148 1482.1719 1488.4746 1580.9609 1599.0168 1634.1177 2963.0721 2964.8904 2970.1849 2983.8617 3008.1523 3032.6021 3036.8022 3068.2665 3070.9744 3094.4394 3118.7913 3125.9229 3140.3700 3159.2397 3604.6901 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